3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-0.7757 2.0438 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9403 1.4648 -0.9471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5123 0.5459 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 3.1574 -2.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 4.2451 1.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 -1.2052 0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 -0.5559 -1.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8830 -2.1370 -1.7887 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -4.6807 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7398 -5.7799 1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 4.9745 1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8781 -0.6022 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 3.0039 -1.6816 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6638 1.5468 -1.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3943 3.3063 -0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3973 0.9770 -0.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5408 4.0004 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 -0.4579 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 0.3567 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 -0.2218 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 -1.8605 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 -2.9003 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 -2.5159 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7034 1.1398 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 0.4478 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 -4.2524 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3281 -3.4830 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6751 1.6008 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 1.9674 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -5.2178 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 -4.8342 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 -0.5312 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1186 2.8894 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 3.2560 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5904 3.7170 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1796 -0.5499 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3992 0.2411 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2028 -1.3585 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6420 0.2235 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4456 -1.3760 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6653 -0.5851 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1053 3.6682 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 1.0624 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 3.8942 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 0.1607 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8898 4.9565 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 3.3730 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 4.0927 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 4.6914 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 1.3316 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -3.1864 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 0.9700 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2117 1.6249 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 -6.2708 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -1.3833 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 3.2373 3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 3.8958 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8197 -3.9276 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 -6.6593 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 0.8703 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0499 -1.9805 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9321 5.1261 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8063 0.8383 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2347 -2.0100 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4649 -1.2154 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 48 1 0 0 0 0
5 17 1 0 0 0 0
5 49 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 19 2 0 0 0 0
8 21 2 0 0 0 0
9 26 1 0 0 0 0
9 58 1 0 0 0 0
10 31 1 0 0 0 0
10 59 1 0 0 0 0
11 35 1 0 0 0 0
11 62 1 0 0 0 0
12 41 1 0 0 0 0
12 65 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 32 2 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 33 1 0 0 0 0
28 52 1 0 0 0 0
29 34 2 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
32 36 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 60 1 0 0 0 0
38 40 2 0 0 0 0
38 61 1 0 0 0 0
39 41 2 0 0 0 0
39 63 1 0 0 0 0
40 41 1 0 0 0 0
40 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H24O12/c30-13-21-24(36)28(40-22(35)10-3-14-1-6-16(31)7-2-14)29(39-21)41-27-25(37)23-19(34)11-18(33)12-20(23)38-26(27)15-4-8-17(32)9-5-15/h1-12,21,24,28-34,36H,13H2/b10-3+/t21-,24-,28+,29-/m0/s1
4.3 InChlKey
FMIKFIFUIPULCE-QRJDQECMSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)OC2C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
